N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 710793
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1n(c2c(c1CNC(=O)c1cc(n[nH]1)c1ccc(cc1)OC)cccc2)CC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1nn(c2c1cccc2)CC
• InChI: InChI=1S/C21H21N5O2/c1-3-26-20-7-5-4-6-16(20)19(25-26)13-22-21(27)18-12-17(23-24-18)14-8-10-15(28-2)11-9-14/h4-12H,3,13H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: MKGMHIQBPGBTBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.453846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7565694
• LogD (pH = 7.4): 2.7529163
• Log P: 2.7566426
• 摩尔折射率: 118.8955 cm^3
• 极化性: 42.804623 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.05
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6